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BDBM50145713

E3L046664
Internal ID: BDB046664
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046664/BDB046664.sdf
Basic Properties
Compound ID
E3L046664
Internal ID
BDB046664
Molecular formula
C27H25NO5
Molecular weight
443.499000
Exact mass
443.173273
XLogP
5.3462
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 128.00000000 nM
4 activity record(s) imported
InChIKey
NFRWHMBVJBMWTH-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1
Aliases
BDBM50145713 (preferred) 3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid (source_name) BDBM50145713 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145713 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145713 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145713 Open - 10.1021/jm0342616 PMID: 15115385
PubChem CID11775099 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046664/BDB046664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046664/BDB046664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046664/BDB046664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046664/BDB046664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046664/BDB046664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145713 IC50 1106 nM Low DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50145713 EC50 833 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145713 IC50 128 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50145713 EC50 390 nM Moderate DOI: 10.1021/jm0342616
PMID: 15115385 		1